Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A | 3270 | 3101 | 21 | A | 3080 | A1 | ||
2 | A | 3191 | 3026 | 14 | A | 3012 | A1 | ||
3 | A | 3180 | 3016 | 4 | A | 3012 | A1 | ||
4 | A | 3055 | 2897 | -3 | A | 2900 | A1 | ||
5 | A | 1756 | 1665 | 21 | A | 1644 | A1 | ||
6 | A | 1504 | 1426 | -7 | A | 1433 | A1 | ||
7 | A | 1471 | 1395 | -18 | A | 1413 | A1 | ||
8 | A | 1336 | 1267 | -28 | A | 1295 | A1 | ||
9 | A | 1281 | 1215 | -48 | A | 1263 | A2 | ||
10 | A | 1101 | 1044 | -76 | A | 1120 | A1 | ||
11 | A | 1043 | 989 | -6 | A | 995 | A2 | ||
12 | A | 951 | 901 | -17 | A | 918 | A2 | ||
13 | A | 926 | 879 | 3 | A | 876 | A1 | ||
14 | A | 687 | 652 | 90 | A | 562 | A2 | ||
15 | A | 373 | 354 | -67 | A | 421 | A1 | ||
16 | A | 298 | 283 | 146 | A | 137 | A2 | ||
17 | A | 88 | 83 | -19 | A | 102 | A1 | ||
18 | A | 3270 | 3101 | 21 | B | 3080 | B1 | ||
19 | A | 3190 | 3025 | 13 | B | 3012 | B1 | ||
20 | A | 3180 | 3015 | 3 | B | 3012 | B1 | ||
21 | A | 3101 | 2941 | -41 | B | 2982 | B2 | ||
22 | A | 1743 | 1653 | 13 | B | 1640 | B1 | ||
23 | A | 1476 | 1400 | -13 | B | 1413 | B1 | ||
24 | A | 1349 | 1279 | -35 | B | 1314 | B1 | ||
25 | A | 1319 | 1251 | -29 | B | 1280 | B1 | ||
26 | A | 1188 | 1127 | 67 | B | 1060 | B1 | ||
27 | A | 1045 | 991 | -4 | B | 995 | B1 | ||
28 | A | 987 | 936 | -59 | B | 995 | B2 | ||
29 | A | 949 | 900 | -20 | B | 920 | B2 | ||
30 | A | 905 | 859 | 99 | B | 760 | B2 | ||
31 | A | 617 | 585 | -136 | B | 721 | B2 | ||
32 | A | 455 | 431 | 10 | B | 421 | B1 | ||
33 | A | 103 | 98 | -233 | B | 331 | B2 |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.